N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide

C22H30N3O+ — CID 6600908

IUPACN-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C22H29N3O/c1-18-8-7-11-21(14-18)25-13-12-24(15-19(25)2)17-22(26)23(3)16-20-9-5-4-6-10-20/h4-11,14,19H,12-13,15-17H2,1-3H3/p+1/t19-/m0/s1
InChIKeyUGISPHVBGHYQMT-IBGZPJMESA-O
MW352.50 g/mol
LogP1.75
Rot. Bonds5

About N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide

N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 6600908) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID6600908
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC NameN-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C22H29N3O/c1-18-8-7-11-21(14-18)25-13-12-24(15-19(25)2)17-22(26)23(3)16-20-9-5-4-6-10-20/h4-11,14,19H,12-13,15-17H2,1-3H3/p+1/t19-/m0/s1
InChIKeyUGISPHVBGHYQMT-IBGZPJMESA-O
XLogP1.75
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
N-benzyl-N-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108988839
N-benzyl-N-methyl-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063930
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzyl-N-(3-methylphenyl)acetamide
CID 9205532
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
N-benzyl-N-methyl-1-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 108975522
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 36853094
N-benzyl-N-methyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113004164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide (CID 6600908) is N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(N2CC[NH+](CC(=O)N(C)Cc3ccccc3)C[C@@H]2C)c1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is UGISPHVBGHYQMT-IBGZPJMESA-O. The full InChI is InChI=1S/C22H29N3O/c1-18-8-7-11-21(14-18)25-13-12-24(15-19(25)2)17-22(26)23(3)16-20-9-5-4-6-10-20/h4-11,14,19H,12-13,15-17H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide?
N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 352.50 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 6600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).